(4R)-6-[1-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)indol-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C25H25N3O2S — CID 163997288

IUPAC(4R)-6-[1-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)indol-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4n3S(=O)CC3=CCCC=C3)c2N1
InChIInChI=1S/C25H25N3O2S/c1-17-14-24(29)27-21-12-7-11-20(25(21)26-17)23-15-19-10-5-6-13-22(19)28(23)31(30)16-18-8-3-2-4-9-18/h3,5-13,15,17,26H,2,4,14,16H2,1H3,(H,27,29)/t17-,31?/m1/s1
InChIKeyUFVHAAOUNYTJMP-WYXXSATOSA-N
MW431.56 g/mol
LogP5.24
Rot. Bonds4

About (4R)-6-[1-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)indol-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-[1-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)indol-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 163997288) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is (4R)-6-[1-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)indol-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-[1-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)indol-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID163997288
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name(4R)-6-[1-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)indol-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4n3S(=O)CC3=CCCC=C3)c2N1
InChIInChI=1S/C25H25N3O2S/c1-17-14-24(29)27-21-12-7-11-20(25(21)26-17)23-15-19-10-5-6-13-22(19)28(23)31(30)16-18-8-3-2-4-9-18/h3,5-13,15,17,26H,2,4,14,16H2,1H3,(H,27,29)/t17-,31?/m1/s1
InChIKeyUFVHAAOUNYTJMP-WYXXSATOSA-N
XLogP5.24
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-[1-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)indol-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-[1-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)indol-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 163997288) is (4R)-6-[1-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)indol-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-[1-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)indol-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-[1-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)indol-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4n3S(=O)CC3=CCCC=C3)c2N1.
What is the InChIKey of (4R)-6-[1-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)indol-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is UFVHAAOUNYTJMP-WYXXSATOSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-17-14-24(29)27-21-12-7-11-20(25(21)26-17)23-15-19-10-5-6-13-22(19)28(23)31(30)16-18-8-3-2-4-9-18/h3,5-13,15,17,26H,2,4,14,16H2,1H3,(H,27,29)/t17-,31?/m1/s1.
What are the key properties of (4R)-6-[1-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)indol-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-[1-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)indol-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 431.56 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[1-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)indol-2-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 163997288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).